4-(piperazin-1-yl)-2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 43995
• Molecular Formular: C14H14F3N5
• Molecular Mass: 309.2896696
• Monoisotopic Mass: 309.12013013
• SMILES: n1ccccc1c1nc(cc(n1)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cc(nc(n1)c1ccccn1)N1CCNCC1)(F)F
• InChI: InChI=1S/C14H14F3N5/c15-14(16,17)11-9-12(22-7-5-18-6-8-22)21-13(20-11)10-3-1-2-4-19-10/h1-4,9,18H,5-8H2
• InChIKey: VMCUYCIJWYELCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(piperazin-1-yl)-2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-Piperazino-2-(2-pyridinyl)-6-(trifluoromethyl)-pyrimidine; 4-piperazino-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD11100243
• PubChem SID: 162048758
• PubChem CID: 30772123

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06568039
• LogD (pH = 7.4): 1.7091516
• Log P: 3.0650105
• Molar Refractivity: 86.7037 cm^3
• Polarizability: 28.297165 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 134 °C; 133-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%